CP2K

From SNIC Documentation
Jump to: navigation, search

CP2K a atomistic and molecular simulations code with force calculation from, DFT using a mixed plane-wave and gaussian basis, or classical two or many-body potentials.

Availability

ResourceCentreDescription
AbiskoHPC2Ncapability resource of 153 TFLOPS with full bisectional infiniband interconnect
AkkaHPC2Ncapability cluster resource of 54 TFLOPS with infiniband interconnect
BedaC3SEthroughput cluster resource
LindgrenPDCCray XE6 capability cluster with 305 TFLOPS peak performance
TriolithNSCCapability cluster with 338 TFLOPS peak and 1:2 Infiniband fat-tree

License

License: Free.

The CP2K code is distributed under GPL.

Experts

These experts have registered specific competence on this subject:

  FieldAE FTEGeneral activities
Johan Raber (NSC)NSCComputational chemistry50